Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states

Samat Tussupbayev, Niranjan Govind, Kenneth Lopata, Chris Cramer

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye-sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT and experimental spectra. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches. RT-TDDFT generally requires longer simulation times, compared to LR-TDDFT, for absorption spectra of small systems. However, it becomes more effective for the calculation of wide absorption spectra of large molecular complexes and systems with very high densities of states.

Original languageEnglish (US)
Pages (from-to)1102-1109
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume11
Issue number3
DOIs
StatePublished - Mar 10 2015

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